arXiv:2604.27636v2 Announce Type: replace Abstract: Predicting stable and metastable structures is central to molecular and materials discovery, but remains limited by the cost of searching high-dimensional energy landscapes. Deep generative models offer efficient structure sampling, yet their outputs remain shaped by training data and can underexplore minima that are rare but physically relevant. We introduce generative structure search (GSS), a unified framework that formulates diffusion-based generation and random structure search (RSS) as limiting regimes of a common sampling process driven by learned score fields and physical forces. Coupling these drivers lets GSS use data priors to accelerate sampling while retaining energy-guided exploration of local minima. Across molecular and crystalline systems, GSS recovers diverse metastable structures with more than tenfold lower sampling cost than RSS for broad coverage and remains effective for compositions outside the training distribution. The results establish a physically grounded generative search strategy for discovering structures beyond the reach of data-driven sampling alone.

arXiv:2605.23440v2 Announce Type: replace-cross Abstract: Joint Entity and Relation Extraction (JERE) is highly susceptible to weak generalization due to low-quality training data. Data augmentation is a common strategy to enhance model generalization across different domains. However, existing data augmentation methods often overlook text relevance and may disrupt semantic structures and dependencies, making it difficult to generate effective augmented data for improving model generalization. In this paper, we propose Structured Semantic Data Augmentation (SSDAU), a novel method designed to preserve the semantic structure of text during augmentation. SSDAU segments text based on entity labels and employs an encoder to capture semantic features of entities through context awareness. It then performs entity semantic restructuring to generate augmented data. To distinguish semantically similar entities, SSDAU fuses contextualized embeddings with traditional similarity scores. To mitigate potential topic ambiguity and information loss, we apply the BERTTopic model to filter out irrelevant topics, ensuring topic consistency. We evaluate SSDAU on datasets with different annotation types and compare its performance on five representative JERE models against seven popular data augmentation baselines. Experiments demonstrate that SSDAU generates semantically consistent data with superior robustness against ambiguity (8.26% F1 decrease vs. 31.91% for baselines), significantly outperforming all existing methods across all metrics.